(2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid

C11H17N3O4 — CID 46201627

IUPAC(2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid
SMILESNCCC[C@@H](C(=O)O)N1C(=O)C2CNCC2C1=O
InChIInChI=1S/C11H17N3O4/c12-3-1-2-8(11(17)18)14-9(15)6-4-13-5-7(6)10(14)16/h6-8,13H,1-5,12H2,(H,17,18)/t6?,7?,8-/m0/s1
InChIKeySJBSJMWHDPEIHP-RRQHEKLDSA-N
MW255.27 g/mol
LogP-1.62
Rot. Bonds5

About (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid

(2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid (PubChem CID 46201627) has the molecular formula C11H17N3O4 and a molecular weight of 255.27 g/mol. Its IUPAC name is (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid.

Molecular Properties

Compound Name(2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid
PubChem CID46201627
Molecular FormulaC11H17N3O4
Molecular Weight255.27 g/mol
Exact Mass255.12
IUPAC Name(2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid
SMILESNCCC[C@@H](C(=O)O)N1C(=O)C2CNCC2C1=O
InChIInChI=1S/C11H17N3O4/c12-3-1-2-8(11(17)18)14-9(15)6-4-13-5-7(6)10(14)16/h6-8,13H,1-5,12H2,(H,17,18)/t6?,7?,8-/m0/s1
InChIKeySJBSJMWHDPEIHP-RRQHEKLDSA-N
XLogP-1.62
TPSA112.73 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.27
LogP ≤ 5-1.62
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'phthalimide', 'substructure': 'N/A'}

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Related Compounds

(2S)-5-amino-2-(4,6-dioxo-1,3,3a,6a-tetrahydrofuro[3,4-c]pyrrol-5-yl)pentanoic acid
CID 46201478
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-amino-5-oxopentanoic acid
CID 104962783
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
2-[(3aS,7aR)-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]-5-methoxypentanoic acid
CID 104962865
2-(1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)-5-methoxypentanoic acid
CID 103979363
2-(5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)hexanoic acid
CID 2870965
(2R)-2-[(3aS,7aR)-5-chloro-1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl]hexanoic acid
CID 11877328
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)-4-methylsulfonylbutanoic acid
CID 43096642
2-(2,4-dioxo-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 103551429
2-(2,4-dioxo-8-oxa-3-azabicyclo[3.2.1]octan-3-yl)hexanoic acid
CID 102689276
1-(5-amino-1-carboxypentyl)-5-oxopyrrolidine-3-carboxylic acid
CID 168690337
1-(5-amino-1-carboxypentyl)-2,6-dioxo-3H-pyridine-4-carboxylic acid
CID 122609227

Frequently Asked Questions

What is the IUPAC name of (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid?
The IUPAC name of (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid (CID 46201627) is (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid.
What is the SMILES notation for (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid?
The canonical SMILES for (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid is NCCC[C@@H](C(=O)O)N1C(=O)C2CNCC2C1=O.
What is the InChIKey of (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid?
The InChIKey is SJBSJMWHDPEIHP-RRQHEKLDSA-N. The full InChI is InChI=1S/C11H17N3O4/c12-3-1-2-8(11(17)18)14-9(15)6-4-13-5-7(6)10(14)16/h6-8,13H,1-5,12H2,(H,17,18)/t6?,7?,8-/m0/s1.
What are the key properties of (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid?
(2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid has a molecular weight of 255.27 g/mol, XLogP of -1.62, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-5-amino-2-(4,6-dioxo-2,3,3a,6a-tetrahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)pentanoic acid is sourced from PubChem (CID 46201627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).